Information card for entry 7117107

Structure parameters

• Formula: C106 H26 F10 O4
• Calculated formula: C106 H26 F10 O4
• SMILES: Cc1ccccc1.o1c2C=c3oc(=C(c4oc(C=c5oc(cc5)=C(c1cc2)c1c(c(c(c(c1F)F)F)F)F)cc4)c1c(c(c(c(c1F)F)F)F)F)cc3.c12c3c4c5c6c7c8c9c%10c%11c(c1c1c%12c%11c%11c%13c%14c%15c%16c%17c%18c%15c%11c%12c%11c%18c%12c%15c%11c1c2c1c4c2c4c5c5c7c7c%11c(c%16c%16c%18c%17c%12c(c%18c4c5c%11%16)c2c%151)c%14c(c87)c%10%13)c9c36.c1(ccccc1)C
• Title of publication: Non-covalent composites of antiaromatic isophlorin-fullerene
• Authors of publication: Baddigam Kiran Reddy; Santosh C. Gadekar; Venkataramanarao G. Anand
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8276
• a: 27.439 ± 0.004 Å
• b: 9.7293 ± 0.0013 Å
• c: 23.787 ± 0.003 Å
• α: 90°
• β: 97.272 ± 0.003°
• γ: 90°
• Cell volume: 6299.2 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No